This package models crystals of rigid molecules, allowing lattice energy
minimisation and the calculation of second derivative properties. It is designed to use anisotropic atom-atom model intermolecular potentials,
particularly distributed multipole electrostatic models. The programs
require the input of crystal
structures, either experimental or separately generated by a computational
search program, and the distributed
multipoles generated from an ab initio package.

DMACRYS2.0.8 is the current version of the program, currently being used and supported at UCL with further developments by Dr M Leslie, Prof S L Price, and Dr M Habgood. DMACRYS is capable of working with large input cells and state-of-the-art anisotropic model intermolecular potentials, thanks to enhancements by Dr P G Karamertazanis, Mr G W A Welch and Dr M Habgood.

In addition to NEIGHCRYS and DMACRYS, you will need the following programmes to generate crystal energy landscapes:

A programme to generate trial crystal structures. We use

MOLPAK

CrystalPredictor

A programme to generate the isolated molecular structure and its charge density. We use

GAUSSIAN

A programme to extract the distributed multipoles from the charge density. We use

GDMA

You might also want the CCDC software for viewing crystal structures that your calculations have produced.

For an overview of how the above programmes are used at UCL, and how they interact with one another, please see our interplay diagram. It also contains links to various external websites, from where you can obtain the programmes.

How to obtain the software

DMACRYS is supplied to individuals under UK academic licences, which
are free of cost to bona fide UK academic scientists pursuing scientific
research of a non-commercial nature. Licenses are also available for overseas academics and commercial organizations at a charge. Please visit http://www.e-lucid.com/i/software/material_modelling/DMACRYS.html for further details of the licenses available.